CaFeBP2HO9

Alexandria ALEX

Alex-ID: agm006348922 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CaFeBP2HO9

Alex-ID

agm006348922

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

328.86

Å³

晶胞参数 a

5.1544

晶胞参数 b

7.7948

晶胞参数 c

8.3731

α 角

90.54

β 角

101.89

γ 角

92.38

组成

元素组成（原子分数）

组成信息

化学式

CaFeBP2HO9

2.00 · 6.7%

4.00 · 13.3%

2.00 · 6.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0162

eV/atom

形成能

-2.6791

eV/atom

校正后总能量

-232.0237

原始总能量

-213.9164

电子结构

间接带隙

4.3622

直接带隙

4.3786

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABCDE2F9_3_spg2

分解产物

CaFeP2O7 B(HO)3 Fe3(PO4)2 CaB8H4O15 BPO4

计算时间

2025-01-22 15:55:48

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006348922).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006348922
data_agm006348922
_cell_length_a     5.15440
_cell_length_b     7.79480
_cell_length_c     8.37308
_cell_angle_alpha  90.54273
_cell_angle_beta   101.88649
_cell_angle_gamma  92.37509
_cell_volume       328.85751
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.29474 0.31037 0.09769 1.00000
  Ca2 Ca 0.70526 0.68963 0.90231 1.00000
  Fe1 Fe 0.27719 0.78919 0.19136 1.00000
  Fe2 Fe 0.72281 0.21081 0.80864 1.00000
  B1 B 0.88005 0.24486 0.46071 1.00000
  B2 B 0.11995 0.75514 0.53929 1.00000
  P1 P 0.77450 0.06260 0.17819 1.00000
  P2 P 0.22550 0.93740 0.82181 1.00000
  P3 P 0.18330 0.45001 0.70807 1.00000
  P4 P 0.81670 0.54999 0.29193 1.00000
  H1 H 0.74705 0.03766 0.56432 1.00000
  H2 H 0.25295 0.96234 0.43568 1.00000
  O1 O 0.42728 0.40292 0.83759 1.00000
  O2 O 0.57272 0.59708 0.16241 1.00000
  O3 O 0.03742 0.88049 0.65107 1.00000
  O4 O 0.96258 0.11951 0.34893 1.00000
  O5 O 0.79403 0.21767 0.06405 1.00000
  O6 O 0.20597 0.78233 0.93595 1.00000
  O7 O 0.28999 0.83957 0.44014 1.00000
  O8 O 0.71001 0.16043 0.55986 1.00000
  O9 O 0.06252 0.53622 0.21586 1.00000
  O10 O 0.93748 0.46378 0.78414 1.00000
  O11 O 0.13041 0.31939 0.56141 1.00000
  O12 O 0.86959 0.68061 0.43859 1.00000
  O13 O 0.48291 0.04097 0.19599 1.00000
  O14 O 0.51709 0.95903 0.80401 1.00000
  O15 O 0.27948 0.62329 0.63817 1.00000
  O16 O 0.72052 0.37671 0.36183 1.00000
  O17 O 0.11573 0.10228 0.87413 1.00000
  O18 O 0.88427 0.89772 0.12587 1.00000

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